(4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 854442
• 分子式: C21H28ClFN2O2
• 平均质量: 394.9106232
• 单一同位素质量: 394.18233405
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)F)Cl)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cl
• InChI: InChI=1S/C21H28ClFN2O2/c22-19-6-5-18(23)11-16(19)12-24-9-7-21(27)8-10-25(14-17(21)13-24)20(26)15-3-1-2-4-15/h5-6,11,15,17,27H,1-4,7-10,12-14H2/t17-,21-/m1/s1
• InChIKey: IHRGPNMMPUJIEU-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-cyclopentanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(2-chloro-5-fluorobenzyl)-7-(cyclopentylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98895746
• LogD (pH = 7.4): 2.483875
• Log P: 2.699951
• 摩尔折射率: 104.7157 cm^3
• 极化性: 40.6721 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3